1,15-Pentadecanediol
C(CCCCCCCO)CCCCCCCO
InChI=1S/C15H32O2/c16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17/h16-17H,1-15H2
ZBPYFGWSQQFVCJ-UHFFFAOYSA-N
CSID:452728, http://www.chemspider.com/Chemical-Structure.452728.html (accessed 16:11, Apr 19, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.31 (Adapted Stein & Brown method) Melting Pt (deg C): 102.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-007 (Modified Grain method) Subcooled liquid VP: 1E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.9485 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.089 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.20E-006 atm-m3/mole Group Method: 4.99E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.900E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -3.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.852 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9486 Biowin2 (Non-Linear Model) : 0.8549 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9790 (weeks ) Biowin4 (Primary Survey Model) : 3.7540 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0485 Biowin6 (MITI Non-Linear Model): 0.9805 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4915 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000133 Pa (1E-006 mm Hg) Log Koa (Koawin est ): 8.852 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0225 Octanol/air (Koa) model: 0.000175 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.448 Mackay model : 0.643 Octanol/air (Koa) model: 0.0138 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.6914 E-12 cm3/molecule-sec Half-Life = 0.401 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.809 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.546 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 114.5 Log Koc: 2.059 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.292 (BCF = 196) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 5.2E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 177.6 hours (7.401 days) Half-Life from Model Lake : 2069 hours (86.2 days) Removal In Wastewater Treatment: Total removal: 82.66 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.92 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.525 9.62 1000 Water 15.1 360 1000 Soil 59 720 1000 Sediment 25.3 3.24e+003 0 Persistence Time: 666 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight